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Details

Stereochemistry ACHIRAL
Molecular Formula C42H32N6O12S4
Molecular Weight 940.996
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Nigrosine WS free acid

SMILES

OS(=O)(=O)C1=CC=C(NC2=CC3=NC4=CC(NC5=CC=C(C=C5)S([O-])(=O)=O)=C(NC6=CC=C(C=C6)S(O)(=O)=O)C=C4[N+](C7=CC=CC=C7)=C3C=C2NC8=CC=C(C=C8)S(O)(=O)=O)C=C1

InChI

InChIKey=YXZOUHDAPJKRQQ-UHFFFAOYSA-N
InChI=1S/C42H32N6O12S4/c49-61(50,51)31-14-6-26(7-15-31)43-35-22-39-41(24-37(35)45-28-10-18-33(19-11-28)63(55,56)57)48(30-4-2-1-3-5-30)42-25-38(46-29-12-20-34(21-13-29)64(58,59)60)36(23-40(42)47-39)44-27-8-16-32(17-9-27)62(52,53)54/h1-25H,(H7,43,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59,60)

HIDE SMILES / InChI

Molecular Formula C42H32N6O12S4
Molecular Weight 940.996
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 19:33:57 GMT 2025
Edited
by admin
on Wed Apr 02 19:33:57 GMT 2025
Record UNII
N8KD42GS39
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Phenazinium, 5-phenyl-2,3,7,8-tetrakis[(4-sulfophenyl)amino]-, inner salt
Preferred Name English
Nigrosine WS free acid
Common Name English
Code System Code Type Description
CAS
763028-04-2
Created by admin on Wed Apr 02 19:33:57 GMT 2025 , Edited by admin on Wed Apr 02 19:33:57 GMT 2025
PRIMARY
PUBCHEM
171390158
Created by admin on Wed Apr 02 19:33:57 GMT 2025 , Edited by admin on Wed Apr 02 19:33:57 GMT 2025
PRIMARY
FDA UNII
N8KD42GS39
Created by admin on Wed Apr 02 19:33:57 GMT 2025 , Edited by admin on Wed Apr 02 19:33:57 GMT 2025
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT